5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid

C26H33ClFN5O4S2 — CID 170154967

About 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid

5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid (PubChem CID 170154967) has the molecular formula C26H33ClFN5O4S2 and a molecular weight of 598.17 g/mol. Its IUPAC name is 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid
• PubChem CID: 170154967
• Molecular Formula: C26H33ClFN5O4S2
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.16
• IUPAC Name: 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid
• SMILES: CCCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C(C)(C)C)sc2-c2ccnc(NCCC(C)CC(=O)O)n2)c1F
• InChI: InChI=1S/C26H33ClFN5O4S2/c1-6-11-39(36,37)33-19-14-16(27)13-17(21(19)28)22-23(38-24(32-22)26(3,4)5)18-8-10-30-25(31-18)29-9-7-15(2)12-20(34)35/h8,10,13-15,33H,6-7,9,11-12H2,1-5H3,(H,34,35)(H,29,30,31)
• InChIKey: ROUNZWZTAOQBGB-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 134.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid?

The IUPAC name of 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid (CID 170154967) is 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid?

The canonical SMILES for 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid is CCCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C(C)(C)C)sc2-c2ccnc(NCCC(C)CC(=O)O)n2)c1F.

What is the InChIKey of 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid?

The InChIKey is ROUNZWZTAOQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5O4S2/c1-6-11-39(36,37)33-19-14-16(27)13-17(21(19)28)22-23(38-24(32-22)26(3,4)5)18-8-10-30-25(31-18)29-9-7-15(2)12-20(34)35/h8,10,13-15,33H,6-7,9,11-12H2,1-5H3,(H,34,35)(H,29,30,31).

What are the key properties of 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid?

5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid has a molecular weight of 598.17 g/mol, XLogP of 6.42, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 170154967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).